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Publications of Christoph Freysoldt

Journal Article (44)

1.
Journal Article
Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)
2.
Journal Article
Gault, B.; Chiaramonti, A. N.; Cojocaru-Mirédin, O.; Stender, P.; Dubosq, R.; Freysoldt, C.; Makineni, S. K.; Li, T.; Moody, M. P.; Cairney, J. M.: Atom probe tomography. Nature reviews: Methods primers 1, 51 (2021)
3.
Journal Article
Koprek, A.; Zabierowski, P.; Pawlowski, M.; Sharma, L.; Freysoldt, C.; Gault, B.; Würz, R.; Cojocaru-Mirédin, O.: Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se2 thin-film solar cell. Solar Energy Materials and Solar Cells 224, 110989 (2021)
4.
Journal Article
Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)
5.
Journal Article
Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2. Physical Review Materials 4 (11), 114002 (2020)
6.
Journal Article
Hegde, O.; Grabowski, M.; Zhang, X.; Waseda, O.; Hickel, T.; Freysoldt, C.; Neugebauer, J.: Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 102 (14), 144101 (2020)
7.
Journal Article
Freysoldt, C.; Mishra, A.; Ashton, M. W.; Neugebauer, J.: Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 102 (4), 045403 (2020)
8.
Journal Article
Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4 (6), 064004 (2020)
9.
Journal Article
Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)
10.
Journal Article
Gake, T.; Kumagai, Y.; Freysoldt, C.; Oba, F.: Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 101, 020102(R) (2020)
11.
Journal Article
Katnagallu, S.; Stephenson, L.; Mouton, I.; Freysoldt, C.; Subramanyam, A. P. A.; Jenke, J.; Ladines, A. N. C.; Neumeier, S.; Hammerschmidt, T.; Drautz, R. et al.; Neugebauer, J.; Vurpillot, F.; Raabe, D.; Gault, B.: Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 21 (12), 123020 (2019)
12.
Journal Article
Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)
13.
Journal Article
Ashton, M. W.; Trometer, N.; Mathew, K.; Suntivich, J.; Freysoldt, C.; Sinnott, S. B.; Hennig, R. G.: Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 123 (5), pp. 3180 - 3187 (2019)
14.
Journal Article
Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 58 (1), pp. 149 - 153 (2019)
15.
Journal Article
Maurer, R. J.; Freysoldt, C.; Reilly, A. M.; Brandenburg, J. G.; Hofmann, O. T.; Björkman, T.; Lebègue, S.; Tkatchenko, A.: Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 49, pp. 1 - 30 (2019)
16.
Journal Article
Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
17.
Journal Article
Lymperakis, L.; Schulz, T.; Freysoldt, C.; Anikeeva, M.; Chen, Z.; Zheng, X.; Shen, B.; Chèze, C.; Siekacz, M.; Wang, X. et al.; Albrecht, M. R.; Neugebauer, J.: Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 2 (1), 011601 (2018)
18.
Journal Article
Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)
19.
Journal Article
Liebscher, C.; Freysoldt, C.; Dennenwaldt, T.; Harzer, T. P.; Dehm, G.: Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 178, pp. 96 - 104 (2017)
20.
Journal Article
Zhang, X.; Grabowski, B.; Körmann, F.; Freysoldt, C.; Neugebauer, J.: Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 95 (16), 165126 (2017)
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